#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026970
loop_
_publ_author_name
'Zahran, Zaki N.'
'Lee, Jonghyuk'
'Alguindigue, Susan S.'
'Khan, Masood A.'
'Richter-Addo, George B.'
_publ_section_title
;
 Synthesis, characterization and molecular structures of six-coordinate
 manganese nitrosyl porphyrinsElectronic supplementary information (ESI)
 available: Molecular structure of (TTP)Mn(NO)(1-MeIm). See
 http://www.rsc.org/suppdata/dt/b3/b308143p/
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              44
_journal_page_last               50
_journal_paper_doi               10.1039/b308143p
_journal_year                    2004
_chemical_formula_sum            'C49.9 H43.33 Cl0.27 Mn N5 O2.77'
_chemical_formula_weight         821.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.9110(10)
_cell_angle_beta                 102.9260(10)
_cell_angle_gamma                97.0580(10)
_cell_formula_units_Z            3
_cell_length_a                   11.3170(6)
_cell_length_b                   12.3768(7)
_cell_length_c                   23.0336(12)
_cell_measurement_reflns_used    7582
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.8
_cell_volume                     3074.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37158
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker(2001)SADABS,BrukerAXSInc.,Madison,WI
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13303
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0693P)²+7.1556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                12836
_reflns_number_total             13303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308143psup1.cif
_cod_data_source_block           gr367m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49.90 H43.33 Cl0.27 Mn N5 O2.77'
_cod_database_code               7026970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.42476(3) 0.78784(2) -0.166759(14) 0.02027(7) Uani 1 1 d D . .
O1 O -0.47605(19) 0.90454(17) -0.06230(8) 0.0480(5) Uani 1 1 d D . .
O2 O -0.39899(13) 0.70566(12) -0.24725(7) 0.0264(4) Uani 1 1 d D . .
H2 H -0.4695 0.6995 -0.2772 0.032 Uiso 1 1 d RD . .
N1 N -0.32641(15) 0.92305(13) -0.18172(7) 0.0184(4) Uani 1 1 d . . .
N2 N -0.57759(14) 0.82290(13) -0.22047(7) 0.0183(4) Uani 1 1 d . . .
N3 N -0.51928(15) 0.64362(14) -0.15923(7) 0.0193(4) Uani 1 1 d . . .
N4 N -0.26748(15) 0.74224(13) -0.12227(7) 0.0186(4) Uani 1 1 d . . .
N5 N -0.45193(16) 0.85486(14) -0.10369(7) 0.0250(4) Uani 1 1 d D . .
C1 C -0.20164(18) 0.95530(16) -0.16256(9) 0.0197(4) Uani 1 1 d . . .
C2 C -0.16559(18) 1.05330(17) -0.18584(9) 0.0222(4) Uani 1 1 d . . .
H2A H -0.0844 1.0911 -0.1798 0.027 Uiso 1 1 calc R . .
C3 C -0.26910(19) 1.08089(17) -0.21766(10) 0.0228(5) Uani 1 1 d . . .
H3A H -0.2746 1.1421 -0.2383 0.027 Uiso 1 1 calc R . .
C4 C -0.36974(18) 1.00067(16) -0.21465(9) 0.0198(4) Uani 1 1 d . . .
C5 C -0.49288(18) 1.00175(16) -0.24300(9) 0.0193(4) Uani 1 1 d . . .
C6 C -0.58980(18) 0.91674(16) -0.24630(9) 0.0198(4) Uani 1 1 d . . .
C7 C -0.71593(18) 0.91449(17) -0.27663(9) 0.0217(4) Uani 1 1 d . . .
H7A H -0.7479 0.9689 -0.2982 0.026 Uiso 1 1 calc R . .
C8 C -0.78074(18) 0.82060(17) -0.26882(9) 0.0225(5) Uani 1 1 d . . .
H8A H -0.8666 0.7966 -0.2839 0.027 Uiso 1 1 calc R . .
C9 C -0.69476(17) 0.76396(16) -0.23331(9) 0.0201(4) Uani 1 1 d . . .
C10 C -0.72671(17) 0.66423(16) -0.21401(9) 0.0196(4) Uani 1 1 d . . .
C11 C -0.64394(18) 0.60834(16) -0.18066(9) 0.0203(4) Uani 1 1 d . . .
C12 C -0.67719(19) 0.50191(17) -0.16448(10) 0.0228(5) Uani 1 1 d . . .
H12A H -0.7571 0.4596 -0.1743 0.027 Uiso 1 1 calc R . .
C13 C -0.57332(19) 0.47409(17) -0.13288(10) 0.0232(5) Uani 1 1 d . . .
H13A H -0.5662 0.4083 -0.1163 0.028 Uiso 1 1 calc R . .
C14 C -0.47482(17) 0.56302(16) -0.12889(9) 0.0190(4) Uani 1 1 d . . .
C15 C -0.35240(17) 0.56472(16) -0.09844(9) 0.0185(4) Uani 1 1 d . . .
C16 C -0.25762(17) 0.65099(16) -0.09450(8) 0.0182(4) Uani 1 1 d . . .
C17 C -0.13289(18) 0.65561(17) -0.06052(9) 0.0210(4) Uani 1 1 d . . .
H17A H -0.1025 0.6029 -0.0372 0.025 Uiso 1 1 calc R . .
C18 C -0.06730(18) 0.74966(16) -0.06832(9) 0.0206(4) Uani 1 1 d . . .
H18A H 0.0178 0.7752 -0.0515 0.025 Uiso 1 1 calc R . .
C19 C -0.15147(18) 0.80342(16) -0.10700(9) 0.0194(4) Uani 1 1 d . . .
C20 C -0.11828(17) 0.90189(16) -0.12655(9) 0.0193(4) Uani 1 1 d . . .
C21 C -0.52173(18) 1.10316(16) -0.26840(9) 0.0215(4) Uani 1 1 d . . .
C22 C -0.49273(19) 1.20541(17) -0.22938(10) 0.0248(5) Uani 1 1 d . . .
H22A H -0.4593 1.2083 -0.1874 0.030 Uiso 1 1 calc R . .
C23 C -0.51230(19) 1.30219(18) -0.25131(11) 0.0286(5) Uani 1 1 d . . .
H23A H -0.4902 1.3706 -0.2242 0.034 Uiso 1 1 calc R . .
C24 C -0.56329(19) 1.30139(18) -0.31192(12) 0.0313(5) Uani 1 1 d . . .
C25 C -0.5950(2) 1.19996(19) -0.35079(11) 0.0317(5) Uani 1 1 d . . .
H25A H -0.6315 1.1973 -0.3924 0.038 Uiso 1 1 calc R . .
C26 C -0.5738(2) 1.10210(18) -0.32928(10) 0.0272(5) Uani 1 1 d . . .
H26A H -0.5952 1.0339 -0.3566 0.033 Uiso 1 1 calc R . .
C27 C -0.5827(2) 1.4088(2) -0.33418(15) 0.0456(7) Uani 1 1 d . . .
H27A H -0.5054 1.4608 -0.3215 0.068 Uiso 1 1 calc R . .
H27B H -0.6452 1.4405 -0.3170 0.068 Uiso 1 1 calc R . .
H27C H -0.6101 1.3948 -0.3784 0.068 Uiso 1 1 calc R . .
C28 C -0.86077(18) 0.61629(16) -0.22890(9) 0.0206(4) Uani 1 1 d . . .
C29 C -0.92618(19) 0.57324(19) -0.28768(10) 0.0259(5) Uani 1 1 d . . .
H29A H -0.8860 0.5737 -0.3197 0.031 Uiso 1 1 calc R . .
C30 C -1.0500(2) 0.5295(2) -0.30018(10) 0.0296(5) Uani 1 1 d . . .
H30A H -1.0932 0.5004 -0.3408 0.036 Uiso 1 1 calc R . .
C31 C -1.11153(18) 0.52743(17) -0.25479(10) 0.0233(5) Uani 1 1 d . . .
C32 C -1.04635(19) 0.57153(18) -0.19590(10) 0.0257(5) Uani 1 1 d . . .
H32A H -1.0871 0.5720 -0.1640 0.031 Uiso 1 1 calc R . .
C33 C -0.92262(19) 0.61491(17) -0.18310(9) 0.0233(5) Uani 1 1 d . . .
H33A H -0.8795 0.6441 -0.1425 0.028 Uiso 1 1 calc R . .
C34 C -1.24542(19) 0.4765(2) -0.26845(11) 0.0300(5) Uani 1 1 d . . .
H34A H -1.2871 0.4859 -0.3091 0.045 Uiso 1 1 calc R . .
H34B H -1.2842 0.5129 -0.2388 0.045 Uiso 1 1 calc R . .
H34C H -1.2517 0.3975 -0.2663 0.045 Uiso 1 1 calc R . .
C35 C -0.32308(17) 0.46643(16) -0.07009(9) 0.0197(4) Uani 1 1 d . . .
C36 C -0.2704(2) 0.38605(18) -0.09901(10) 0.0272(5) Uani 1 1 d . . .
H36A H -0.2467 0.3969 -0.1351 0.033 Uiso 1 1 calc R . .
C37 C -0.2518(2) 0.28960(19) -0.07575(11) 0.0301(5) Uani 1 1 d . . .
H37A H -0.2161 0.2356 -0.0965 0.036 Uiso 1 1 calc R . .
C38 C -0.28443(19) 0.27087(18) -0.02307(11) 0.0285(5) Uani 1 1 d . . .
C39 C -0.3331(2) 0.3532(2) 0.00696(10) 0.0308(5) Uani 1 1 d . . .
H39A H -0.3541 0.3433 0.0438 0.037 Uiso 1 1 calc R . .
C40 C -0.3516(2) 0.44953(18) -0.01591(9) 0.0255(5) Uani 1 1 d . . .
H40A H -0.3842 0.5048 0.0057 0.031 Uiso 1 1 calc R . .
C41 C -0.2710(2) 0.1632(2) -0.00019(14) 0.0418(7) Uani 1 1 d . . .
H41A H -0.2169 0.1243 -0.0204 0.063 Uiso 1 1 calc R . .
H41B H -0.3519 0.1172 -0.0089 0.063 Uiso 1 1 calc R . .
H41C H -0.2355 0.1784 0.0436 0.063 Uiso 1 1 calc R . .
C42 C 0.01398(18) 0.95525(16) -0.10959(9) 0.0206(4) Uani 1 1 d . . .
C43 C 0.05655(19) 1.04502(18) -0.06233(10) 0.0254(5) Uani 1 1 d . . .
H43A H 0.0033 1.0688 -0.0384 0.030 Uiso 1 1 calc R . .
C44 C 0.1769(2) 1.09972(18) -0.05023(10) 0.0269(5) Uani 1 1 d . . .
H44A H 0.2049 1.1600 -0.0176 0.032 Uiso 1 1 calc R . .
C45 C 0.25645(19) 1.06801(18) -0.08485(10) 0.0260(5) Uani 1 1 d . . .
C46 C 0.21461(19) 0.9771(2) -0.13069(10) 0.0284(5) Uani 1 1 d . . .
H46A H 0.2685 0.9526 -0.1541 0.034 Uiso 1 1 calc R . .
C47 C 0.09506(19) 0.92127(19) -0.14294(10) 0.0252(5) Uani 1 1 d . . .
H47A H 0.0685 0.8591 -0.1745 0.030 Uiso 1 1 calc R . .
C48 C 0.3849(2) 1.1309(2) -0.07406(12) 0.0363(6) Uani 1 1 d . . .
H48A H 0.4051 1.1356 -0.1130 0.054 Uiso 1 1 calc R . .
H48B H 0.4437 1.0923 -0.0501 0.054 Uiso 1 1 calc R . .
H48C H 0.3893 1.2055 -0.0521 0.054 Uiso 1 1 calc R . .
C49 C -0.2965(2) 0.7375(2) -0.27315(11) 0.0385(6) Uani 1 1 d D . .
H49A H -0.3033 0.6860 -0.3105 0.058 Uiso 1 1 calc R . .
H49B H -0.2191 0.7353 -0.2443 0.058 Uiso 1 1 calc R . .
H49C H -0.2980 0.8125 -0.2821 0.058 Uiso 1 1 calc R . .
Mn2 Mn 0.01405(8) -0.00358(10) 0.50141(6) 0.02061(16) Uani 0.50 1 d PDU . .
O4 O -0.1672(2) 0.0231(2) 0.47794(14) 0.0226(4) Uani 0.50 1 d PDU . -1
H4 H -0.2233 -0.0070 0.4927 0.027 Uiso 0.50 1 d PRD . -1
N8 N 0.1551(2) -0.0318(3) 0.52830(19) 0.0226(4) Uani 0.50 1 d PDU . -1
O3 O 0.2551(3) -0.0523(3) 0.53642(17) 0.0397(9) Uani 0.50 1 d PDU A -1
N6 N 0.05321(15) 0.15502(14) 0.54660(7) 0.0191(4) Uani 1 1 d . . .
N7 N 0.03858(15) 0.05336(14) 0.42618(7) 0.0196(4) Uani 1 1 d . . .
C50 C 0.05530(18) 0.18900(16) 0.60625(9) 0.0197(4) Uani 1 1 d . . .
C51 C 0.10114(19) 0.30532(17) 0.62357(9) 0.0221(4) Uani 1 1 d . . .
H51A H 0.1105 0.3487 0.6622 0.026 Uiso 1 1 calc R . .
C52 C 0.12823(19) 0.34134(17) 0.57481(9) 0.0222(4) Uani 1 1 d . . .
H52A H 0.1609 0.4148 0.5727 0.027 Uiso 1 1 calc R . .
C53 C 0.09841(18) 0.24745(17) 0.52633(9) 0.0208(4) Uani 1 1 d . . .
C54 C 0.11552(18) 0.25054(17) 0.46829(9) 0.0209(4) Uani 1 1 d . . .
C55 C 0.08451(18) 0.15941(17) 0.42143(9) 0.0211(4) Uani 1 1 d . . .
C56 C 0.09313(19) 0.16397(17) 0.36026(9) 0.0227(4) Uani 1 1 d . . .
H56A H 0.1214 0.2275 0.3452 0.027 Uiso 1 1 calc R . .
C57 C 0.05318(19) 0.06028(17) 0.32818(9) 0.0227(4) Uani 1 1 d . . .
H57A H 0.0479 0.0375 0.2864 0.027 Uiso 1 1 calc R . .
C58 C 0.02021(18) -0.00875(17) 0.36963(9) 0.0205(4) Uani 1 1 d . . .
C59 C -0.02279(17) -0.12204(17) 0.35389(9) 0.0194(4) Uani 1 1 d . . .
C60 C 0.1749(2) 0.35847(17) 0.45734(9) 0.0235(5) Uani 1 1 d . . .
C61 C 0.1163(2) 0.45138(18) 0.45932(9) 0.0270(5) Uani 1 1 d . . .
H61A H 0.0347 0.4447 0.4642 0.032 Uiso 1 1 calc R . .
C62 C 0.1760(3) 0.55347(19) 0.45429(10) 0.0339(6) Uani 1 1 d . . .
H62A H 0.1350 0.6158 0.4567 0.041 Uiso 1 1 calc R . .
C63 C 0.2939(3) 0.5663(2) 0.44589(10) 0.0376(6) Uani 1 1 d . . .
C64 C 0.3507(2) 0.4733(2) 0.44232(11) 0.0388(6) Uani 1 1 d . . .
H64A H 0.4309 0.4799 0.4356 0.047 Uiso 1 1 calc R . .
C65 C 0.2935(2) 0.3702(2) 0.44825(11) 0.0319(6) Uani 1 1 d . . .
H65A H 0.3351 0.3082 0.4461 0.038 Uiso 1 1 calc R . .
C66 C 0.3580(3) 0.6773(2) 0.43927(14) 0.0563(9) Uani 1 1 d . . .
H66A H 0.3055 0.7334 0.4444 0.084 Uiso 1 1 calc R . .
H66B H 0.3742 0.6723 0.3990 0.084 Uiso 1 1 calc R . .
H66C H 0.4359 0.6979 0.4701 0.084 Uiso 1 1 calc R . .
C67 C -0.03712(18) -0.17776(16) 0.28998(9) 0.0195(4) Uani 1 1 d . . .
C68 C 0.05437(18) -0.23290(16) 0.27417(9) 0.0206(4) Uani 1 1 d . . .
H68A H 0.1279 -0.2330 0.3037 0.025 Uiso 1 1 calc R . .
C69 C 0.03829(19) -0.28763(17) 0.21540(9) 0.0229(4) Uani 1 1 d . . .
H69A H 0.1016 -0.3245 0.2053 0.027 Uiso 1 1 calc R . .
C70 C -0.06825(19) -0.28959(16) 0.17120(9) 0.0220(4) Uani 1 1 d . . .
C71 C -0.1592(2) -0.23643(18) 0.18751(10) 0.0260(5) Uani 1 1 d . . .
H71A H -0.2334 -0.2377 0.1581 0.031 Uiso 1 1 calc R . .
C72 C -0.1445(2) -0.18107(17) 0.24603(9) 0.0242(5) Uani 1 1 d . . .
H72A H -0.2085 -0.1451 0.2561 0.029 Uiso 1 1 calc R . .
C73 C -0.0834(2) -0.34798(19) 0.10719(9) 0.0294(5) Uani 1 1 d . . .
H73A H -0.1705 -0.3617 0.0860 0.044 Uiso 1 1 calc R . .
H73B H -0.0525 -0.4185 0.1081 0.044 Uiso 1 1 calc R . .
H73C H -0.0369 -0.3016 0.0861 0.044 Uiso 1 1 calc R . .
C74 C -0.2031(5) 0.1237(3) 0.4557(2) 0.0362(11) Uani 0.50 1 d PDU B -1
H74A H -0.2928 0.1163 0.4443 0.054 Uiso 0.50 1 calc PR B -1
H74B H -0.1707 0.1333 0.4203 0.054 Uiso 0.50 1 calc PR B -1
H74C H -0.1695 0.1881 0.4876 0.054 Uiso 0.50 1 calc PR B -1
C75 C -0.6730(3) 1.7528(3) -0.4047(4) 0.049(3) Uani 0.20 1 d PDU C 1
H75A H -0.7116 1.8012 -0.3791 0.059 Uiso 0.20 1 calc PR C 1
H75B H -0.7244 1.7383 -0.4467 0.059 Uiso 0.20 1 calc PR C 1
Cl1 Cl -0.5266(3) 1.8136(4) -0.4021(2) 0.0607(11) Uani 0.20 1 d PDU C 1
Cl2 Cl -0.6580(4) 1.6311(3) -0.37790(19) 0.0573(11) Uani 0.20 1 d PDU C 1
C76 C -0.6708(5) 1.6622(6) -0.3930(3) 0.0496(17) Uani 0.40 1 d PDU D 2
H76A H -0.7084 1.6192 -0.3673 0.074 Uiso 0.40 1 calc PR D 2
H76B H -0.6445 1.6121 -0.4227 0.074 Uiso 0.40 1 calc PR D 2
H76C H -0.7309 1.7031 -0.4141 0.074 Uiso 0.40 1 calc PR D 2
O5 O -0.5643(4) 1.7400(4) -0.35566(19) 0.0405(11) Uani 0.40 1 d PDU D 2
H5 H -0.5129 1.7524 -0.3762 0.061 Uiso 0.40 1 calc PR D 2
C77 C -0.4716(5) 1.9049(7) -0.4344(6) 0.038(2) Uani 0.20 1 d PDU E 3
H77A H -0.4687 1.8463 -0.4097 0.057 Uiso 0.20 1 calc PR E 3
H77B H -0.4802 1.8726 -0.4767 0.057 Uiso 0.20 1 calc PR E 3
H77C H -0.5419 1.9423 -0.4311 0.057 Uiso 0.20 1 calc PR E 3
O6 O -0.3570(7) 1.9857(8) -0.4126(6) 0.059(3) Uani 0.20 1 d PDU E 3
H6 H -0.3225 1.9907 -0.4411 0.089 Uiso 0.20 1 calc PR E 3
C78 C -0.3727(9) -0.0388(13) 0.5771(2) 0.058(3) Uani 0.25 1 d PDU F 4
H78A H -0.3010 -0.0614 0.6022 0.087 Uiso 0.25 1 calc PR F 4
H78B H -0.4468 -0.0899 0.5762 0.087 Uiso 0.25 1 calc PR F 4
H78C H -0.3808 0.0362 0.5942 0.087 Uiso 0.25 1 calc PR F 4
O7 O -0.3571(7) -0.0408(7) 0.5151(3) 0.0492(18) Uani 0.25 1 d PDU F 4
H7 H -0.4261 -0.0456 0.4910 0.074 Uiso 0.25 1 calc PR F 4
C79 C -0.3256(8) 2.0444(15) -0.4104(4) 0.049(3) Uani 0.15 1 d PDU G 1
H79A H -0.3286 1.9985 -0.3791 0.074 Uiso 0.15 1 calc PR G 1
H79B H -0.3370 2.1194 -0.3953 0.074 Uiso 0.15 1 calc PR G 1
H79C H -0.2458 2.0468 -0.4205 0.074 Uiso 0.15 1 calc PR G 1
O8 O -0.4245(11) 1.9967(14) -0.4650(5) 0.062(3) Uani 0.15 1 d PDU G 1
H8 H -0.4072 1.9382 -0.4819 0.093 Uiso 0.15 1 calc PR G 1
C80 C -0.6441(19) 0.6617(18) -0.4099(2) 0.0496(17) Uani 0.15 1 d PDU H 3
H80A H -0.7340 0.6524 -0.4198 0.074 Uiso 0.15 1 calc PR H 3
H80B H -0.6181 0.5918 -0.4234 0.074 Uiso 0.15 1 calc PR H 3
H80C H -0.6123 0.7192 -0.4302 0.074 Uiso 0.15 1 calc PR H 3
O9 O -0.5959(10) 0.6942(10) -0.3440(3) 0.032(2) Uani 0.15 1 d PDU H 3
H9 H -0.6423 0.6606 -0.3263 0.047 Uiso 0.15 1 calc PR H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 Mn1 N1 93.15(8) . .
N5 Mn1 N3 92.73(8) . .
N1 Mn1 N3 174.11(7) . .
N5 Mn1 N2 93.06(8) . .
N1 Mn1 N2 89.95(7) . .
N3 Mn1 N2 90.06(7) . .
N5 Mn1 N4 94.06(8) . .
N1 Mn1 N4 89.81(7) . .
N3 Mn1 N4 89.46(7) . .
N2 Mn1 N4 172.88(7) . .
N5 Mn1 O2 177.36(7) . .
N1 Mn1 O2 87.22(6) . .
N3 Mn1 O2 86.92(6) . .
N2 Mn1 O2 84.32(6) . .
N4 Mn1 O2 88.56(6) . .
C49 O2 Mn1 124.31(13) . .
C1 N1 C4 105.86(16) . .
C1 N1 Mn1 127.03(14) . .
C4 N1 Mn1 127.09(13) . .
C9 N2 C6 105.46(16) . .
C9 N2 Mn1 126.79(14) . .
C6 N2 Mn1 127.38(12) . .
C14 N3 C11 105.73(16) . .
C14 N3 Mn1 127.44(13) . .
C11 N3 Mn1 126.73(14) . .
C16 N4 C19 105.94(16) . .
C16 N4 Mn1 126.80(13) . .
C19 N4 Mn1 126.77(14) . .
O1 N5 Mn1 175.66(18) . .
N1 C1 C20 126.40(18) . .
N1 C1 C2 110.03(17) . .
C20 C1 C2 123.56(18) . .
C3 C2 C1 106.80(17) . .
C2 C3 C4 107.38(19) . .
N1 C4 C5 126.12(18) . .
N1 C4 C3 109.89(17) . .
C5 C4 C3 123.97(19) . .
C4 C5 C6 124.19(19) . .
C4 C5 C21 116.98(17) . .
C6 C5 C21 118.76(17) . .
N2 C6 C5 124.79(18) . .
N2 C6 C7 110.05(17) . .
C5 C6 C7 125.17(19) . .
C8 C7 C6 107.34(18) . .
C7 C8 C9 106.92(17) . .
N2 C9 C10 125.27(18) . .
N2 C9 C8 110.21(18) . .
C10 C9 C8 124.52(17) . .
C11 C10 C9 124.74(18) . .
C11 C10 C28 117.73(18) . .
C9 C10 C28 117.50(18) . .
N3 C11 C10 125.89(18) . .
N3 C11 C12 110.01(17) . .
C10 C11 C12 124.09(18) . .
C13 C12 C11 107.00(17) . .
C12 C13 C14 107.18(18) . .
N3 C14 C15 125.97(17) . .
N3 C14 C13 110.06(17) . .
C15 C14 C13 123.98(19) . .
C16 C15 C14 123.79(19) . .
C16 C15 C35 118.97(17) . .
C14 C15 C35 117.22(17) . .
N4 C16 C15 126.02(17) . .
N4 C16 C17 110.14(16) . .
C15 C16 C17 123.84(18) . .
C18 C17 C16 106.90(18) . .
C17 C18 C19 106.97(17) . .
N4 C19 C20 125.57(18) . .
N4 C19 C18 110.05(17) . .
C20 C19 C18 124.37(17) . .
C19 C20 C1 123.87(17) . .
C19 C20 C42 119.48(18) . .
C1 C20 C42 116.64(18) . .
C26 C21 C22 117.8(2) . .
C26 C21 C5 123.44(18) . .
C22 C21 C5 118.75(18) . .
C23 C22 C21 120.8(2) . .
C24 C23 C22 121.4(2) . .
C23 C24 C25 118.1(2) . .
C23 C24 C27 119.9(2) . .
C25 C24 C27 122.0(2) . .
C24 C25 C26 120.8(2) . .
C21 C26 C25 120.9(2) . .
C29 C28 C33 118.22(18) . .
C29 C28 C10 121.79(19) . .
C33 C28 C10 119.99(17) . .
C28 C29 C30 120.6(2) . .
C31 C30 C29 121.33(19) . .
C30 C31 C32 118.11(19) . .
C30 C31 C34 121.08(19) . .
C32 C31 C34 120.8(2) . .
C33 C32 C31 120.8(2) . .
C32 C33 C28 120.90(19) . .
C36 C35 C40 117.8(2) . .
C36 C35 C15 120.13(19) . .
C40 C35 C15 122.02(19) . .
C35 C36 C37 120.8(2) . .
C38 C37 C36 121.4(2) . .
C37 C38 C39 117.7(2) . .
C37 C38 C41 121.0(2) . .
C39 C38 C41 121.3(2) . .
C40 C39 C38 121.2(2) . .
C39 C40 C35 121.0(2) . .
C47 C42 C43 118.35(18) . .
C47 C42 C20 120.80(17) . .
C43 C42 C20 120.72(19) . .
C44 C43 C42 120.2(2) . .
C45 C44 C43 121.3(2) . .
C46 C45 C44 118.12(19) . .
C46 C45 C48 120.3(2) . .
C44 C45 C48 121.6(2) . .
C45 C46 C47 121.1(2) . .
C42 C47 C46 120.82(19) . .
Mn2 Mn2 N8 169.9(5) 2_556 .
Mn2 Mn2 O4 172.2(4) 2_556 2_556
N8 Mn2 O4 7.9(2) . 2_556
Mn2 Mn2 N6 90.9(4) 2_556 2_556
N8 Mn2 N6 95.17(15) . 2_556
O4 Mn2 N6 96.90(11) 2_556 2_556
Mn2 Mn2 N8 8.4(4) 2_556 2_556
N8 Mn2 N8 178.32(9) . 2_556
O4 Mn2 N8 173.1(2) 2_556 2_556
N6 Mn2 N8 85.83(13) 2_556 2_556
Mn2 Mn2 N7 88.3(5) 2_556 .
N8 Mn2 N7 99.62(17) . .
O4 Mn2 N7 91.89(13) 2_556 .
N6 Mn2 N7 90.74(8) 2_556 .
N8 Mn2 N7 81.70(14) 2_556 .
Mn2 Mn2 N6 79.6(4) 2_556 .
N8 Mn2 N6 94.21(15) . .
O4 Mn2 N6 92.57(11) 2_556 .
N6 Mn2 N6 170.52(5) 2_556 .
N8 Mn2 N6 84.76(13) 2_556 .
N7 Mn2 N6 89.00(8) . .
Mn2 Mn2 N7 82.2(5) 2_556 2_556
N8 Mn2 N7 89.80(17) . 2_556
O4 Mn2 N7 97.50(13) 2_556 2_556
N6 Mn2 N7 89.41(8) 2_556 2_556
N8 Mn2 N7 88.87(14) 2_556 2_556
N7 Mn2 N7 170.53(5) . 2_556
N6 Mn2 N7 89.30(8) . 2_556
Mn2 Mn2 O4 6.5(4) 2_556 .
N8 Mn2 O4 172.2(2) . .
O4 Mn2 O4 178.75(8) 2_556 .
N6 Mn2 O4 84.35(9) 2_556 .
N8 Mn2 O4 6.59(18) 2_556 .
N7 Mn2 O4 88.15(11) . .
N6 Mn2 O4 86.18(10) . .
N7 Mn2 O4 82.44(11) 2_556 .
C74 O4 Mn2 122.3(3) . 2_556
C74 O4 Mn2 123.2(3) . .
Mn2 O4 Mn2 1.25(7) 2_556 .
O3 N8 Mn2 167.8(4) . .
O3 N8 Mn2 169.4(4) . 2_556
Mn2 N8 Mn2 1.68(9) . 2_556
C50 N6 C53 106.00(16) . .
C50 N6 Mn2 126.08(14) . 2_556
C53 N6 Mn2 127.78(14) . 2_556
C50 N6 Mn2 126.47(14) . .
C53 N6 Mn2 127.02(14) . .
Mn2 N6 Mn2 9.48(5) 2_556 .
C58 N7 C55 105.96(17) . .
C58 N7 Mn2 126.27(14) . .
C55 N7 Mn2 127.63(13) . .
C58 N7 Mn2 126.71(14) . 2_556
C55 N7 Mn2 126.82(14) . 2_556
Mn2 N7 Mn2 9.47(5) . 2_556
N6 C50 C59 126.33(18) . 2_556
N6 C50 C51 110.06(18) . .
C59 C50 C51 123.56(18) 2_556 .
C52 C51 C50 107.17(18) . .
C51 C52 C53 107.21(18) . .
N6 C53 C54 125.68(18) . .
N6 C53 C52 109.55(18) . .
C54 C53 C52 124.75(19) . .
C53 C54 C55 124.23(19) . .
C53 C54 C60 116.72(17) . .
C55 C54 C60 119.02(19) . .
N7 C55 C54 125.51(19) . .
N7 C55 C56 110.03(17) . .
C54 C55 C56 124.44(19) . .
C57 C56 C55 107.03(19) . .
C56 C57 C58 106.89(18) . .
N7 C58 C59 125.71(19) . .
N7 C58 C57 110.08(17) . .
C59 C58 C57 124.20(18) . .
C58 C59 C50 124.40(18) . 2_556
C58 C59 C67 119.08(18) . .
C50 C59 C67 116.53(17) 2_556 .
C61 C60 C65 118.2(2) . .
C61 C60 C54 121.1(2) . .
C65 C60 C54 120.6(2) . .
C62 C61 C60 120.8(2) . .
C63 C62 C61 121.5(2) . .
C62 C63 C64 117.6(2) . .
C62 C63 C66 121.4(3) . .
C64 C63 C66 121.0(3) . .
C63 C64 C65 122.0(2) . .
C64 C65 C60 119.9(2) . .
C72 C67 C68 118.36(18) . .
C72 C67 C59 120.88(19) . .
C68 C67 C59 120.65(17) . .
C69 C68 C67 120.21(18) . .
C70 C69 C68 121.5(2) . .
C71 C70 C69 117.92(18) . .
C71 C70 C73 121.31(19) . .
C69 C70 C73 120.8(2) . .
C70 C71 C72 121.4(2) . .
C67 C72 C71 120.7(2) . .
Cl2 C75 Cl1 105.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N5 1.6804(17) .
Mn1 N1 2.0077(17) .
Mn1 N3 2.0148(17) .
Mn1 N2 2.0212(16) .
Mn1 N4 2.0315(17) .
Mn1 O2 2.0863(15) .
O1 N5 1.165(2) .
O2 C49 1.455(3) .
N1 C1 1.372(2) .
N1 C4 1.374(3) .
N2 C9 1.380(2) .
N2 C6 1.384(3) .
N3 C14 1.376(3) .
N3 C11 1.379(2) .
N4 C16 1.377(3) .
N4 C19 1.377(2) .
C1 C20 1.403(3) .
C1 C2 1.442(3) .
C2 C3 1.345(3) .
C3 C4 1.437(3) .
C4 C5 1.403(3) .
C5 C6 1.405(3) .
C5 C21 1.497(3) .
C6 C7 1.437(3) .
C7 C8 1.352(3) .
C8 C9 1.441(3) .
C9 C10 1.402(3) .
C10 C11 1.389(3) .
C10 C28 1.504(3) .
C11 C12 1.446(3) .
C12 C13 1.347(3) .
C13 C14 1.445(3) .
C14 C15 1.402(3) .
C15 C16 1.395(3) .
C15 C35 1.496(3) .
C16 C17 1.443(3) .
C17 C18 1.358(3) .
C18 C19 1.443(3) .
C19 C20 1.394(3) .
C20 C42 1.501(3) .
C21 C26 1.392(3) .
C21 C22 1.404(3) .
C22 C23 1.386(3) .
C23 C24 1.384(4) .
C24 C25 1.394(3) .
C24 C27 1.513(3) .
C25 C26 1.398(3) .
C28 C29 1.386(3) .
C28 C33 1.391(3) .
C29 C30 1.389(3) .
C30 C31 1.381(3) .
C31 C32 1.390(3) .
C31 C34 1.513(3) .
C32 C33 1.387(3) .
C35 C36 1.389(3) .
C35 C40 1.393(3) .
C36 C37 1.394(3) .
C37 C38 1.385(4) .
C38 C39 1.391(4) .
C38 C41 1.511(3) .
C39 C40 1.388(3) .
C42 C47 1.389(3) .
C42 C43 1.397(3) .
C43 C44 1.393(3) .
C44 C45 1.387(3) .
C45 C46 1.387(3) .
C45 C48 1.513(3) .
C46 C47 1.391(3) .
Mn2 Mn2 0.3354(18) 2_556
Mn2 N8 1.676(3) .
Mn2 O4 1.748(3) 2_556
Mn2 N6 2.0044(19) 2_556
Mn2 N8 2.007(3) 2_556
Mn2 N7 2.020(2) .
Mn2 N6 2.037(2) .
Mn2 N7 2.038(2) 2_556
Mn2 O4 2.081(3) .
O4 C74 1.478(4) .
O4 Mn2 1.748(3) 2_556
N8 O3 1.169(3) .
N8 Mn2 2.007(3) 2_556
N6 C50 1.375(3) .
N6 C53 1.378(3) .
N6 Mn2 2.0044(19) 2_556
N7 C58 1.376(2) .
N7 C55 1.379(3) .
N7 Mn2 2.038(2) 2_556
C50 C59 1.397(3) 2_556
C50 C51 1.438(3) .
C51 C52 1.346(3) .
C52 C53 1.445(3) .
C53 C54 1.398(3) .
C54 C55 1.400(3) .
C54 C60 1.499(3) .
C55 C56 1.442(3) .
C56 C57 1.358(3) .
C57 C58 1.445(3) .
C58 C59 1.396(3) .
C59 C50 1.397(3) 2_556
C59 C67 1.502(3) .
C60 C61 1.396(3) .
C60 C65 1.398(3) .
C61 C62 1.390(3) .
C62 C63 1.383(4) .
C63 C64 1.387(4) .
C63 C66 1.517(4) .
C64 C65 1.396(4) .
C67 C72 1.389(3) .
C67 C68 1.394(3) .
C68 C69 1.390(3) .
C69 C70 1.389(3) .
C70 C71 1.380(3) .
C70 C73 1.513(3) .
C71 C72 1.390(3) .
C75 Cl2 1.717(4) .
C75 Cl1 1.719(3) .
C76 O5 1.465(4) .
C77 O6 1.479(5) .
C78 O7 1.476(5) .
C79 O8 1.479(5) .
C80 O9 1.472(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O9 0.92 1.84 2.751(8) 171.5
O4 H4 O7 0.85 1.73 2.562(7) 164.7
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Mn1 O2 C49 25.43(17) . .
N3 Mn1 O2 C49 -153.98(17) . .
N2 Mn1 O2 C49 115.65(17) . .
N4 Mn1 O2 C49 -64.45(17) . .
N5 Mn1 N1 C1 92.28(17) . .
N2 Mn1 N1 C1 -174.66(17) . .
N4 Mn1 N1 C1 -1.78(17) . .
O2 Mn1 N1 C1 -90.34(17) . .
N5 Mn1 N1 C4 -89.68(17) . .
N2 Mn1 N1 C4 3.38(17) . .
N4 Mn1 N1 C4 176.27(17) . .
O2 Mn1 N1 C4 87.70(17) . .
N5 Mn1 N2 C9 -85.52(17) . .
N1 Mn1 N2 C9 -178.68(17) . .
N3 Mn1 N2 C9 7.22(17) . .
O2 Mn1 N2 C9 94.12(17) . .
N5 Mn1 N2 C6 86.45(17) . .
N1 Mn1 N2 C6 -6.71(17) . .
N3 Mn1 N2 C6 179.18(17) . .
O2 Mn1 N2 C6 -93.92(17) . .
N5 Mn1 N3 C14 -89.52(18) . .
N2 Mn1 N3 C14 177.41(17) . .
N4 Mn1 N3 C14 4.52(17) . .
O2 Mn1 N3 C14 93.10(17) . .
N5 Mn1 N3 C11 86.42(17) . .
N2 Mn1 N3 C11 -6.64(17) . .
N4 Mn1 N3 C11 -179.54(17) . .
O2 Mn1 N3 C11 -90.96(17) . .
N5 Mn1 N4 C16 84.95(17) . .
N1 Mn1 N4 C16 178.10(16) . .
N3 Mn1 N4 C16 -7.75(16) . .
O2 Mn1 N4 C16 -94.68(16) . .
N5 Mn1 N4 C19 -85.84(17) . .
N1 Mn1 N4 C19 7.31(17) . .
N3 Mn1 N4 C19 -178.54(17) . .
O2 Mn1 N4 C19 94.53(17) . .
C4 N1 C1 C20 179.0(2) . .
Mn1 N1 C1 C20 -2.6(3) . .
C4 N1 C1 C2 -2.1(2) . .
Mn1 N1 C1 C2 176.33(13) . .
N1 C1 C2 C3 1.4(2) . .
C20 C1 C2 C3 -179.62(19) . .
C1 C2 C3 C4 -0.2(2) . .
C1 N1 C4 C5 -179.72(19) . .
Mn1 N1 C4 C5 1.9(3) . .
C1 N1 C4 C3 1.9(2) . .
Mn1 N1 C4 C3 -176.44(14) . .
C2 C3 C4 N1 -1.1(2) . .
C2 C3 C4 C5 -179.5(2) . .
N1 C4 C5 C6 -6.0(3) . .
C3 C4 C5 C6 172.1(2) . .
N1 C4 C5 C21 170.85(19) . .
C3 C4 C5 C21 -11.0(3) . .
C9 N2 C6 C5 178.48(19) . .
Mn1 N2 C6 C5 5.1(3) . .
C9 N2 C6 C7 -1.3(2) . .
Mn1 N2 C6 C7 -174.58(14) . .
C4 C5 C6 N2 2.3(3) . .
C21 C5 C6 N2 -174.55(18) . .
C4 C5 C6 C7 -178.0(2) . .
C21 C5 C6 C7 5.1(3) . .
N2 C6 C7 C8 0.7(2) . .
C5 C6 C7 C8 -179.0(2) . .
C6 C7 C8 C9 0.1(2) . .
C6 N2 C9 C10 -177.7(2) . .
Mn1 N2 C9 C10 -4.4(3) . .
C6 N2 C9 C8 1.3(2) . .
Mn1 N2 C9 C8 174.72(14) . .
C7 C8 C9 N2 -0.9(2) . .
C7 C8 C9 C10 178.2(2) . .
N2 C9 C10 C11 -2.2(3) . .
C8 C9 C10 C11 178.8(2) . .
N2 C9 C10 C28 175.80(18) . .
C8 C9 C10 C28 -3.2(3) . .
C14 N3 C11 C10 179.8(2) . .
Mn1 N3 C11 C10 3.1(3) . .
C14 N3 C11 C12 -1.4(2) . .
Mn1 N3 C11 C12 -178.08(14) . .
C9 C10 C11 N3 2.9(3) . .
C28 C10 C11 N3 -175.14(19) . .
C9 C10 C11 C12 -175.7(2) . .
C28 C10 C11 C12 6.3(3) . .
N3 C11 C12 C13 0.7(2) . .
C10 C11 C12 C13 179.5(2) . .
C11 C12 C13 C14 0.3(2) . .
C11 N3 C14 C15 -178.6(2) . .
Mn1 N3 C14 C15 -2.0(3) . .
C11 N3 C14 C13 1.6(2) . .
Mn1 N3 C14 C13 178.22(14) . .
C12 C13 C14 N3 -1.2(2) . .
C12 C13 C14 C15 179.1(2) . .
N3 C14 C15 C16 0.5(3) . .
C13 C14 C15 C16 -179.8(2) . .
N3 C14 C15 C35 -178.00(19) . .
C13 C14 C15 C35 1.7(3) . .
C19 N4 C16 C15 -178.64(19) . .
Mn1 N4 C16 C15 9.0(3) . .
C19 N4 C16 C17 0.6(2) . .
Mn1 N4 C16 C17 -171.71(13) . .
C14 C15 C16 N4 -4.3(3) . .
C35 C15 C16 N4 174.24(18) . .
C14 C15 C16 C17 176.58(19) . .
C35 C15 C16 C17 -4.9(3) . .
N4 C16 C17 C18 -0.5(2) . .
C15 C16 C17 C18 178.79(19) . .
C16 C17 C18 C19 0.1(2) . .
C16 N4 C19 C20 178.39(19) . .
Mn1 N4 C19 C20 -9.3(3) . .
C16 N4 C19 C18 -0.5(2) . .
Mn1 N4 C19 C18 171.81(13) . .
C17 C18 C19 N4 0.2(2) . .
C17 C18 C19 C20 -178.7(2) . .
N4 C19 C20 C1 3.4(3) . .
C18 C19 C20 C1 -177.85(19) . .
N4 C19 C20 C42 -175.71(19) . .
C18 C19 C20 C42 3.1(3) . .
N1 C1 C20 C19 2.9(3) . .
C2 C1 C20 C19 -175.9(2) . .
N1 C1 C20 C42 -177.95(19) . .
C2 C1 C20 C42 3.2(3) . .
C4 C5 C21 C26 120.0(2) . .
C6 C5 C21 C26 -63.0(3) . .
C4 C5 C21 C22 -58.6(3) . .
C6 C5 C21 C22 118.4(2) . .
C26 C21 C22 C23 -1.8(3) . .
C5 C21 C22 C23 176.90(19) . .
C21 C22 C23 C24 1.4(3) . .
C22 C23 C24 C25 0.1(3) . .
C22 C23 C24 C27 -179.7(2) . .
C23 C24 C25 C26 -1.2(4) . .
C27 C24 C25 C26 178.7(2) . .
C22 C21 C26 C25 0.7(3) . .
C5 C21 C26 C25 -177.9(2) . .
C24 C25 C26 C21 0.7(4) . .
C11 C10 C28 C29 -112.6(2) . .
C9 C10 C28 C29 69.3(3) . .
C11 C10 C28 C33 67.8(3) . .
C9 C10 C28 C33 -110.4(2) . .
C33 C28 C29 C30 -0.3(3) . .
C10 C28 C29 C30 -180.0(2) . .
C28 C29 C30 C31 0.0(4) . .
C29 C30 C31 C32 0.6(3) . .
C29 C30 C31 C34 -178.1(2) . .
C30 C31 C32 C33 -0.9(3) . .
C34 C31 C32 C33 177.8(2) . .
C31 C32 C33 C28 0.6(3) . .
C29 C28 C33 C32 0.1(3) . .
C10 C28 C33 C32 179.7(2) . .
C16 C15 C35 C36 -78.2(2) . .
C14 C15 C35 C36 100.4(2) . .
C16 C15 C35 C40 104.5(2) . .
C14 C15 C35 C40 -76.9(2) . .
C40 C35 C36 C37 2.7(3) . .
C15 C35 C36 C37 -174.66(18) . .
C35 C36 C37 C38 -0.4(3) . .
C36 C37 C38 C39 -1.9(3) . .
C36 C37 C38 C41 176.3(2) . .
C37 C38 C39 C40 1.7(3) . .
C41 C38 C39 C40 -176.4(2) . .
C38 C39 C40 C35 0.6(3) . .
C36 C35 C40 C39 -2.9(3) . .
C15 C35 C40 C39 174.47(18) . .
C19 C20 C42 C47 83.3(3) . .
C1 C20 C42 C47 -95.8(2) . .
C19 C20 C42 C43 -100.9(2) . .
C1 C20 C42 C43 80.0(3) . .
C47 C42 C43 C44 1.3(3) . .
C20 C42 C43 C44 -174.6(2) . .
C42 C43 C44 C45 0.9(3) . .
C43 C44 C45 C46 -2.5(3) . .
C43 C44 C45 C48 176.7(2) . .
C44 C45 C46 C47 2.0(3) . .
C48 C45 C46 C47 -177.2(2) . .
C43 C42 C47 C46 -1.8(3) . .
C20 C42 C47 C46 174.1(2) . .
C45 C46 C47 C42 0.2(4) . .
Mn2 Mn2 O4 C74 48(4) 2_556 .
N6 Mn2 O4 C74 -134.3(3) 2_556 .
N7 Mn2 O4 C74 -43.4(3) . .
N6 Mn2 O4 C74 45.7(3) . .
N7 Mn2 O4 C74 135.5(3) 2_556 .
N6 Mn2 O4 Mn2 177(100) 2_556 2_556
N8 Mn2 O4 Mn2 -80(4) 2_556 2_556
N7 Mn2 O4 Mn2 -92(4) . 2_556
N6 Mn2 O4 Mn2 -3(4) . 2_556
N7 Mn2 O4 Mn2 87(4) 2_556 2_556
Mn2 Mn2 N8 O3 -164(3) 2_556 .
O4 Mn2 N8 O3 -33.4(15) 2_556 .
N6 Mn2 N8 O3 69.7(18) 2_556 .
N7 Mn2 N8 O3 -21.9(18) . .
N6 Mn2 N8 O3 -111.6(18) . .
N7 Mn2 N8 O3 159.1(18) 2_556 .
O4 Mn2 N8 Mn2 130(3) 2_556 2_556
N6 Mn2 N8 Mn2 -127(3) 2_556 2_556
N7 Mn2 N8 Mn2 142(3) . 2_556
N6 Mn2 N8 Mn2 52(3) . 2_556
N7 Mn2 N8 Mn2 -37(3) 2_556 2_556
Mn2 Mn2 N6 C50 91.2(5) 2_556 .
N8 Mn2 N6 C50 -80.8(2) . .
N8 Mn2 N6 C50 97.9(2) 2_556 .
N7 Mn2 N6 C50 179.68(17) . .
N7 Mn2 N6 C50 8.99(17) 2_556 .
O4 Mn2 N6 C50 91.46(18) . .
Mn2 Mn2 N6 C53 -98.2(5) 2_556 .
N8 Mn2 N6 C53 89.9(2) . .
O4 Mn2 N6 C53 82.2(2) 2_556 .
N8 Mn2 N6 C53 -91.4(2) 2_556 .
N7 Mn2 N6 C53 -9.67(17) . .
N7 Mn2 N6 C53 179.64(17) 2_556 .
O4 Mn2 N6 C53 -97.88(19) . .
N8 Mn2 N6 Mn2 -171.9(5) . 2_556
O4 Mn2 N6 Mn2 -180(83) 2_556 2_556
N8 Mn2 N6 Mn2 6.7(4) 2_556 2_556
N7 Mn2 N6 Mn2 88.5(5) . 2_556
N7 Mn2 N6 Mn2 -82.2(5) 2_556 2_556
O4 Mn2 N6 Mn2 0.3(4) . 2_556
N8 Mn2 N7 C58 90.1(2) . .
O4 Mn2 N7 C58 91.65(19) 2_556 .
N6 Mn2 N7 C58 -5.28(17) 2_556 .
N8 Mn2 N7 C58 -91.0(2) 2_556 .
N6 Mn2 N7 C58 -175.81(17) . .
O4 Mn2 N7 C58 -89.60(18) . .
Mn2 Mn2 N7 C55 88.7(4) 2_556 .
N8 Mn2 N7 C55 -85.1(2) . .
O4 Mn2 N7 C55 -83.5(2) 2_556 .
N6 Mn2 N7 C55 179.52(17) 2_556 .
N8 Mn2 N7 C55 93.8(2) 2_556 .
N6 Mn2 N7 C55 9.00(18) . .
O4 Mn2 N7 C55 95.20(19) . .
N8 Mn2 N7 Mn2 -173.8(4) . 2_556
O4 Mn2 N7 Mn2 -172.2(4) 2_556 2_556
N6 Mn2 N7 Mn2 90.9(4) 2_556 2_556
N8 Mn2 N7 Mn2 5.2(4) 2_556 2_556
N6 Mn2 N7 Mn2 -79.7(4) . 2_556
O4 Mn2 N7 Mn2 6.5(4) . 2_556
C53 N6 C50 C59 -176.97(19) . 2_556
Mn2 N6 C50 C59 7.0(3) 2_556 2_556
Mn2 N6 C50 C59 -4.7(3) . 2_556
C53 N6 C50 C51 0.8(2) . .
Mn2 N6 C50 C51 -175.21(14) 2_556 .
Mn2 N6 C50 C51 173.04(14) . .
N6 C50 C51 C52 -0.8(2) . .
C59 C50 C51 C52 177.04(19) 2_556 .
C50 C51 C52 C53 0.5(2) . .
C50 N6 C53 C54 178.3(2) . .
Mn2 N6 C53 C54 -5.8(3) 2_556 .
Mn2 N6 C53 C54 6.1(3) . .
C50 N6 C53 C52 -0.5(2) . .
Mn2 N6 C53 C52 175.41(14) 2_556 .
Mn2 N6 C53 C52 -172.69(14) . .
C51 C52 C53 N6 0.0(2) . .
C51 C52 C53 C54 -178.8(2) . .
N6 C53 C54 C55 2.4(3) . .
C52 C53 C54 C55 -179.0(2) . .
N6 C53 C54 C60 -175.53(19) . .
C52 C53 C54 C60 3.1(3) . .
C58 N7 C55 C54 179.4(2) . .
Mn2 N7 C55 C54 -4.6(3) . .
Mn2 N7 C55 C54 7.2(3) 2_556 .
C58 N7 C55 C56 1.0(2) . .
Mn2 N7 C55 C56 176.93(14) . .
Mn2 N7 C55 C56 -171.22(14) 2_556 .
C53 C54 C55 N7 -3.2(3) . .
C60 C54 C55 N7 174.65(19) . .
C53 C54 C55 C56 175.0(2) . .
C60 C54 C55 C56 -7.1(3) . .
N7 C55 C56 C57 -0.5(2) . .
C54 C55 C56 C57 -178.9(2) . .
C55 C56 C57 C58 -0.2(2) . .
C55 N7 C58 C59 178.35(19) . .
Mn2 N7 C58 C59 2.3(3) . .
Mn2 N7 C58 C59 -9.5(3) 2_556 .
C55 N7 C58 C57 -1.1(2) . .
Mn2 N7 C58 C57 -177.14(14) . .
Mn2 N7 C58 C57 171.09(14) 2_556 .
C56 C57 C58 N7 0.8(2) . .
C56 C57 C58 C59 -178.6(2) . .
N7 C58 C59 C50 0.9(3) . 2_556
C57 C58 C59 C50 -179.70(19) . 2_556
N7 C58 C59 C67 -179.67(18) . .
C57 C58 C59 C67 -0.3(3) . .
C53 C54 C60 C61 -65.8(3) . .
C55 C54 C60 C61 116.1(2) . .
C53 C54 C60 C65 110.5(2) . .
C55 C54 C60 C65 -67.5(3) . .
C65 C60 C61 C62 -2.0(3) . .
C54 C60 C61 C62 174.43(19) . .
C60 C61 C62 C63 1.4(3) . .
C61 C62 C63 C64 0.3(3) . .
C61 C62 C63 C66 178.9(2) . .
C62 C63 C64 C65 -1.4(4) . .
C66 C63 C64 C65 -180.0(2) . .
C63 C64 C65 C60 0.8(4) . .
C61 C60 C65 C64 0.9(3) . .
C54 C60 C65 C64 -175.5(2) . .
C58 C59 C67 C72 -86.6(2) . .
C50 C59 C67 C72 92.8(2) 2_556 .
C58 C59 C67 C68 97.1(2) . .
C50 C59 C67 C68 -83.5(2) 2_556 .
C72 C67 C68 C69 1.3(3) . .
C59 C67 C68 C69 177.64(19) . .
C67 C68 C69 C70 -0.3(3) . .
C68 C69 C70 C71 -0.8(3) . .
C68 C69 C70 C73 179.0(2) . .
C69 C70 C71 C72 1.0(3) . .
C73 C70 C71 C72 -178.8(2) . .
C68 C67 C72 C71 -1.1(3) . .
C59 C67 C72 C71 -177.5(2) . .
C70 C71 C72 C67 0.0(3) . .
